N-[4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]butanamide

C21H24N2OS — CID 17237678

About N-[4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]butanamide

N-[4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]butanamide (PubChem CID 17237678) has the molecular formula C21H24N2OS and a molecular weight of 352.50 g/mol. Its IUPAC name is N-[4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]butanamide.

Molecular Properties

• Compound Name: N-[4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]butanamide
• PubChem CID: 17237678
• Molecular Formula: C21H24N2OS
• Molecular Weight: 352.50 g/mol
• Exact Mass: 352.16
• IUPAC Name: N-[4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]butanamide
• SMILES: CCCC(=O)Nc1ccc2c(c1)C1C=CCC1C(c1ccc(C)s1)N2
• InChI: InChI=1S/C21H24N2OS/c1-3-5-20(24)22-14-9-10-18-17(12-14)15-6-4-7-16(15)21(23-18)19-11-8-13(2)25-19/h4,6,8-12,15-16,21,23H,3,5,7H2,1-2H3,(H,22,24)
• InChIKey: LSAXVQMKICWTBY-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	352.50
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]butanamide?

The IUPAC name of N-[4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]butanamide (CID 17237678) is N-[4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]butanamide.

What is the SMILES notation for N-[4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]butanamide?

The canonical SMILES for N-[4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]butanamide is CCCC(=O)Nc1ccc2c(c1)C1C=CCC1C(c1ccc(C)s1)N2.

What is the InChIKey of N-[4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]butanamide?

The InChIKey is LSAXVQMKICWTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2OS/c1-3-5-20(24)22-14-9-10-18-17(12-14)15-6-4-7-16(15)21(23-18)19-11-8-13(2)25-19/h4,6,8-12,15-16,21,23H,3,5,7H2,1-2H3,(H,22,24).

What are the key properties of N-[4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]butanamide?

N-[4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]butanamide has a molecular weight of 352.50 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]butanamide is sourced from PubChem (CID 17237678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).